data_K1D
# 
_chem_comp.id                                    K1D 
_chem_comp.name                                  "6-(azetidin-1-yl)-9H-purine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-25 
_chem_comp.pdbx_modified_date                    2018-12-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        175.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K1D 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5QJK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
K1D N1 N1 N 0 1 Y N N -17.725 -15.051 -4.227 0.527  -1.572 -0.084 N1 K1D 1  
K1D N3 N2 N 0 1 Y N N -15.441 -11.819 -2.841 -2.944 0.502  0.124  N3 K1D 2  
K1D C4 C1 C 0 1 Y N N -18.010 -14.433 -3.037 -0.577 -2.262 0.140  C4 K1D 3  
K1D C5 C2 C 0 1 Y N N -16.284 -12.924 -3.144 -1.890 -0.376 0.090  C5 K1D 4  
K1D C6 C3 C 0 1 Y N N -14.627 -11.719 -3.875 -2.442 1.751  -0.088 C6 K1D 5  
K1D C7 C4 C 0 1 Y N N -15.917 -13.470 -4.403 -0.745 0.402  -0.150 C7 K1D 6  
K1D N  N3 N 0 1 N N N -16.226 -15.197 -6.065 1.658  0.462  -0.468 N  K1D 7  
K1D C  C5 C 0 1 N N N -15.849 -16.001 -7.942 3.558  0.635  0.317  C  K1D 8  
K1D C1 C6 C 0 1 N N N -15.303 -14.779 -7.147 2.832  -0.437 -0.516 C1 K1D 9  
K1D C2 C7 C 0 1 N N N -17.037 -16.149 -6.924 2.159  1.083  0.778  C2 K1D 10 
K1D C3 C8 C 0 1 Y N N -16.662 -14.564 -4.915 0.496  -0.252 -0.234 C3 K1D 11 
K1D N2 N4 N 0 1 Y N N -17.355 -13.415 -2.438 -1.760 -1.692 0.227  N2 K1D 12 
K1D N4 N5 N 0 1 Y N N -14.877 -12.678 -4.836 -1.151 1.691  -0.248 N4 K1D 13 
K1D H1 H1 H 0 1 N N N -15.461 -11.244 -2.023 -3.875 0.275  0.271  H1 K1D 14 
K1D H2 H2 H 0 1 N N N -18.873 -14.810 -2.508 -0.506 -3.333 0.256  H2 K1D 15 
K1D H3 H3 H 0 1 N N N -13.852 -10.971 -3.960 -3.028 2.658  -0.118 H3 K1D 16 
K1D H4 H4 H 0 1 N N N -16.166 -15.762 -8.968 4.174  0.226  1.118  H4 K1D 17 
K1D H5 H5 H 0 1 N N N -15.166 -16.863 -7.961 4.080  1.379  -0.285 H5 K1D 18 
K1D H6 H6 H 0 1 N N N -14.234 -14.832 -6.891 2.685  -1.379 0.013  H6 K1D 19 
K1D H7 H7 H 0 1 N N N -15.525 -13.798 -7.593 3.244  -0.570 -1.516 H7 K1D 20 
K1D H8 H8 H 0 1 N N N -18.005 -15.760 -7.272 2.033  2.165  0.811  H8 K1D 21 
K1D H9 H9 H 0 1 N N N -17.176 -17.157 -6.506 1.815  0.585  1.685  H9 K1D 22 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
K1D C  C1 SING N N 1  
K1D C  C2 SING N N 2  
K1D C1 N  SING N N 3  
K1D C2 N  SING N N 4  
K1D N  C3 SING N N 5  
K1D C3 C7 DOUB Y N 6  
K1D C3 N1 SING Y N 7  
K1D N4 C7 SING Y N 8  
K1D N4 C6 DOUB Y N 9  
K1D C7 C5 SING Y N 10 
K1D N1 C4 DOUB Y N 11 
K1D C6 N3 SING Y N 12 
K1D C5 N3 SING Y N 13 
K1D C5 N2 DOUB Y N 14 
K1D C4 N2 SING Y N 15 
K1D N3 H1 SING N N 16 
K1D C4 H2 SING N N 17 
K1D C6 H3 SING N N 18 
K1D C  H4 SING N N 19 
K1D C  H5 SING N N 20 
K1D C1 H6 SING N N 21 
K1D C1 H7 SING N N 22 
K1D C2 H8 SING N N 23 
K1D C2 H9 SING N N 24 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
K1D SMILES           ACDLabs              12.01 n2cnc1ncnc1c2N3CCC3                                                               
K1D InChI            InChI                1.03  "InChI=1S/C8H9N5/c1-2-13(3-1)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H2,(H,9,10,11,12)" 
K1D InChIKey         InChI                1.03  ACPXQMYLXLKGKU-UHFFFAOYSA-N                                                       
K1D SMILES_CANONICAL CACTVS               3.385 "C1CN(C1)c2ncnc3[nH]cnc23"                                                        
K1D SMILES           CACTVS               3.385 "C1CN(C1)c2ncnc3[nH]cnc23"                                                        
K1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)c(ncn2)N3CCC3"                                                      
K1D SMILES           "OpenEye OEToolkits" 2.0.6 "c1[nH]c2c(n1)c(ncn2)N3CCC3"                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
K1D "SYSTEMATIC NAME" ACDLabs              12.01 "6-(azetidin-1-yl)-9H-purine"    
K1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(azetidin-1-yl)-9~{H}-purine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K1D "Create component" 2018-10-25 RCSB 
K1D "Initial release"  2018-12-19 RCSB 
#